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3-Amino-4-hydroxybenzoesure
3-amino-4-hydroxybenzoate · TIMTEC-BB SBB006740 · Mesalazine Impurity 12 · 2-amino-4-carboxyphenol · 4-HYDROXY-3-AMINOBENZOIC ACID · 3-AMINO-4-HYDROXYBENZOIC ACID · BENZOIC ACID, 3-AMINO-4-HYDROXY- · 3-Amino-4-hydroxybenzoic acid 97%
Identifikatoren & physikalische Daten
| CAS No. | 1571-72-8 |
|---|---|
| Summenformel | C7H7NO3 |
| Durchschnittliche Molmasse | 153,14 g/mol |
| Monoisotopische Masse | 153,04259308 g/mol |
| SMILES | Nc1cc(C(=O)O)ccc1O |
| InChIKey | MRBKRZAPGUCWOS-UHFFFAOYSA-N |
| PubChem CID | 65083 |
| ChEMBL | CHEMBL242963 |
| ChEBI | CHEBI:29476 |
| EC No. | 216-390-2 |
| DTXSID | DTXSID60166212 |
| Lokaler Name | 3-Amino-4-hydroxybenzoesure |
Chemische & physikalische Eigenschaften
| XLogP | 0,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 83,6 |
| H-Brücken-Donoren | 3 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 160 |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| Collision Cross Section | 140 Ų [M+H]+ |
| Schmelzpunkt | 208 °C (dec.) (lit.) |
| Siedepunkt | 276.03°C (rough estimate) |
| Dichte | 1.3585 (rough estimate) |
| Brechungsindex | 1.5500 (estimate) |
| Lagerbedingungen | Keep in dark place,Inert atmosphere,Room temperature |
| Löslichkeit | Soluble in solvents. |
| Aggregatzustand | Crystalline Powder |
| pKa (Säurekonstante) | 9.06±0.18(Predicted) |
| Farbe | Beige-gray to brown |
| BRN | 972238 |
| Hauptanwendungen | peptide synthesis |
| InChI | InChI=1S/C7H7NO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,8H2,(H,10,11) |
| InChIKey | MRBKRZAPGUCWOS-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=CC=C(O)C(N)=C1 |
| CAS Datenbank | 1571-72-8(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (89.6%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 48 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (89.6%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29225090 |
| R-Sätze (R) | 22-36/37/38 |
| Gefahrensymbole | Xn,Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-36 |
| Gefahrenklasse | IRRITANT, AIR SENSITIVE, LIGHT SENSITIVEAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
3-Amino-4-hydroxybenzoic acid is used to produce 4-acetoxy-3-acetylamino-benzoic acid with acetic acid anhydride at temperature of 0 - 20°C. This reaction will need reagents aq. HCl and NaOAc.